1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine

C20H38N3+ — CID 172566586

IUPAC1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine
SMILES[H]/N=C(C1=CCC[N+](C)(C(C)CCCCC)C1)\C(CCCCC)=N\[H]
InChIInChI=1S/C20H38N3/c1-5-7-9-12-17(3)23(4)15-11-13-18(16-23)20(22)19(21)14-10-8-6-2/h13,17,21-22H,5-12,14-16H2,1-4H3/q+1/b21-19+,22-20-
InChIKeyBHGUMTAMPFRVKO-FHGBILNFSA-N
MW320.55 g/mol
LogP5.35
Rot. Bonds11

About 1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine

1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine (PubChem CID 172566586) has the molecular formula C20H38N3+ and a molecular weight of 320.55 g/mol. Its IUPAC name is 1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine.

Molecular Properties

Compound Name1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine
PubChem CID172566586
Molecular FormulaC20H38N3+
Molecular Weight320.55 g/mol
Exact Mass320.31
IUPAC Name1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine
SMILES[H]/N=C(C1=CCC[N+](C)(C(C)CCCCC)C1)\C(CCCCC)=N\[H]
InChIInChI=1S/C20H38N3/c1-5-7-9-12-17(3)23(4)15-11-13-18(16-23)20(22)19(21)14-10-8-6-2/h13,17,21-22H,5-12,14-16H2,1-4H3/q+1/b21-19+,22-20-
InChIKeyBHGUMTAMPFRVKO-FHGBILNFSA-N
XLogP5.35
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[10-(4-Imino-2-methyl-6,8a-dihydroquinolin-1-yl)decyl]-2-methyl-6,8a-dihydroquinolin-4-imine
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(3Z)-3-ethylidene-1-propan-2-ylpiperidin-4-imine
CID 130413541
(E)-N-(2,4-diiminopentyl)-N,6-dimethylnon-5-en-1-amine
CID 156544458
2-imino-3-(6-methylhept-6-enyl)-5-methylidene-N-propylcyclohex-3-en-1-amine
CID 163746263
4-(C,N-dimethylcarbonimidoyl)-N-(2-methylprop-2-enyl)cyclohex-3-en-1-amine
CID 163848992
ethane;1-methyl-4-(5-methyl-4H-pyrazol-3-yl)-3,6-dihydro-2H-pyridine
CID 166085231
(6S)-6-N-[(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]pent-2-en-2-yl]-6-N-methyloctane-3,6-diamine
CID 166548881
ethane;(3Z)-1-ethyl-3-(2-iminopropylidene)piperidin-4-imine
CID 171523504
heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine
CID 172566725
(NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine
CID 172566862
1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene
CID 172567503

Frequently Asked Questions

What is the IUPAC name of 1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine?
The IUPAC name of 1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine (CID 172566586) is 1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine.
What is the SMILES notation for 1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine?
The canonical SMILES for 1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine is [H]/N=C(C1=CCC[N+](C)(C(C)CCCCC)C1)\C(CCCCC)=N\[H].
What is the InChIKey of 1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine?
The InChIKey is BHGUMTAMPFRVKO-FHGBILNFSA-N. The full InChI is InChI=1S/C20H38N3/c1-5-7-9-12-17(3)23(4)15-11-13-18(16-23)20(22)19(21)14-10-8-6-2/h13,17,21-22H,5-12,14-16H2,1-4H3/q+1/b21-19+,22-20-.
What are the key properties of 1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine?
1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine has a molecular weight of 320.55 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine is sourced from PubChem (CID 172566586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).